Pseudochelin A
| Internal ID | 64789e87-cc60-42b2-97ee-07c14c14803c |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | N-[4-[(5S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1H-imidazol-5-yl]butyl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | C1C(NC(=N1)C2=C(C(=CC=C2)O)O)CCCCNC(=O)C3=C(C(=CC=C3)O)O |
| SMILES (Isomeric) | C1[C@@H](NC(=N1)C2=C(C(=CC=C2)O)O)CCCCNC(=O)C3=C(C(=CC=C3)O)O |
| InChI | InChI=1S/C20H23N3O5/c24-15-8-3-6-13(17(15)26)19-22-11-12(23-19)5-1-2-10-21-20(28)14-7-4-9-16(25)18(14)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,21,28)(H,22,23)/t12-/m0/s1 |
| InChI Key | SFLDBSNOISLFEG-LBPRGKRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H23N3O5 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 385.16377084 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| Pseudochelin A |
| BDBM50530488 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | - | 0.8039 | 80.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6844 | 68.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6735 | 67.35% |
| P-glycoprotein inhibitior | - | 0.4318 | 43.18% |
| P-glycoprotein substrate | + | 0.9389 | 93.89% |
| CYP3A4 substrate | + | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.8446 | 84.46% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.6462 | 64.62% |
| CYP1A2 inhibition | - | 0.7406 | 74.06% |
| CYP2C8 inhibition | - | 0.6265 | 62.65% |
| CYP inhibitory promiscuity | - | 0.9005 | 90.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9777 | 97.77% |
| Skin irritation | - | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8431 | 84.31% |
| Acute Oral Toxicity (c) | III | 0.6269 | 62.69% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | + | 0.6458 | 64.58% |
| Thyroid receptor binding | + | 0.6513 | 65.13% |
| Glucocorticoid receptor binding | + | 0.5672 | 56.72% |
| Aromatase binding | + | 0.6349 | 63.49% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4364 | 43.64% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
900 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.21% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.69% | 90.24% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.48% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.33% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.68% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.24% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.51% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.19% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590192 |
| LOTUS | LTS0174483 |
| wikiData | Q105251821 |